MMsINC Database Search


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MMsINC code: MMs00910355

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-29-19-14-12-17(13-15-19)23-20(16-27(26-23)18-8-4-3-5-9-18)24(28)25-21-10-6-7-11-22(21)30-2/h3-16H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.576 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.00472	SlogP: 4.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0397479	Sterimol/B1: 2.47087	Sterimol/B2: 2.52953	Sterimol/B3: 4.03068
Sterimol/B4: 13.5911	Sterimol/L: 16.8765

Surface and Volume Properties
Accessible surface: 696.895	Positive charged surface: 437.824	Negative charged surface: 259.071	Volume: 386.25
Hydrophobic surface: 633.673	Hydrophilic surface: 63.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.